CID 2737062

(2,4-difluorophenylthio)acetonitrile

Structural Information

Molecular Formula
C8H5F2NS
SMILES
C1=CC(=C(C=C1F)F)SCC#N
InChI
InChI=1S/C8H5F2NS/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChIKey
PYIWAJKEBITMHT-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)sulfanylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

185.01108 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.01836 132.3
[M+Na]+ 208.00030 144.2
[M-H]- 184.00380 134.4
[M+NH4]+ 203.04490 151.2
[M+K]+ 223.97424 140.5
[M+H-H2O]+ 168.00834 119.2
[M+HCOO]- 230.00928 146.8
[M+CH3COO]- 244.02493 193.4
[M+Na-2H]- 205.98575 135.3
[M]+ 185.01053 127.7
[M]- 185.01163 127.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe